ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

C38H57NO3 — CID 163240127

About ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (PubChem CID 163240127) has the molecular formula C38H57NO3 and a molecular weight of 575.88 g/mol. Its IUPAC name is ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• PubChem CID: 163240127
• Molecular Formula: C38H57NO3
• Molecular Weight: 575.88 g/mol
• Exact Mass: 575.43
• IUPAC Name: ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• SMILES: CC.CC.CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(OC(=O)c3cccnc3)c(C)c(C)c2O1
• InChI: InChI=1S/C34H45NO3.2C2H6/c1-24(2)12-8-13-25(3)14-9-15-26(4)16-10-19-34(7)20-18-29-22-31(27(5)28(6)32(29)38-34)37-33(36)30-17-11-21-35-23-30;2*1-2/h11-12,14,16-17,21-23H,8-10,13,15,18-20H2,1-7H3;2*1-2H3/b25-14+,26-16+
• InChIKey: HUYYWGRLYWRMQL-SIXRDBFKSA-N
• XLogP: 11.25
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.88
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The IUPAC name of ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (CID 163240127) is ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

What is the SMILES notation for ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The canonical SMILES for ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is CC.CC.CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(OC(=O)c3cccnc3)c(C)c(C)c2O1.

What is the InChIKey of ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The InChIKey is HUYYWGRLYWRMQL-SIXRDBFKSA-N. The full InChI is InChI=1S/C34H45NO3.2C2H6/c1-24(2)12-8-13-25(3)14-9-15-26(4)16-10-19-34(7)20-18-29-22-31(27(5)28(6)32(29)38-34)37-33(36)30-17-11-21-35-23-30;2*1-2/h11-12,14,16-17,21-23H,8-10,13,15,18-20H2,1-7H3;2*1-2H3/b25-14+,26-16+;;.

What are the key properties of ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate has a molecular weight of 575.88 g/mol, XLogP of 11.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163240127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).